N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

C30H37N3O5 — CID 4290074

About N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4290074) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
• PubChem CID: 4290074
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
• SMILES: CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)CC1CCCO1
• InChI: InChI=1S/C30H37N3O5/c1-3-4-14-31-30(36)33(19-25-11-8-15-37-25)20-28(34)32(17-23-9-6-5-7-10-23)18-24-21-38-27-13-12-22(2)16-26(27)29(24)35/h5-7,9-10,12-13,16,21,25H,3-4,8,11,14-15,17-20H2,1-2H3,(H,31,36)
• InChIKey: XLAANVOENMRYNP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 4290074) is N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)CC1CCCO1.

What is the InChIKey of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

The InChIKey is XLAANVOENMRYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-3-4-14-31-30(36)33(19-25-11-8-15-37-25)20-28(34)32(17-23-9-6-5-7-10-23)18-24-21-38-27-13-12-22(2)16-26(27)29(24)35/h5-7,9-10,12-13,16,21,25H,3-4,8,11,14-15,17-20H2,1-2H3,(H,31,36).

What are the key properties of N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 519.64 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4290074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).